N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline

C17H18BrNO2 — CID 43143929

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
SMILESCc1ccc(C)c(NCc2cc(Br)c3c(c2)OCCO3)c1
InChIInChI=1S/C17H18BrNO2/c1-11-3-4-12(2)15(7-11)19-10-13-8-14(18)17-16(9-13)20-5-6-21-17/h3-4,7-9,19H,5-6,10H2,1-2H3
InChIKeyXGIQRCIQYIDYQJ-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.45
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline (PubChem CID 43143929) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
PubChem CID43143929
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
SMILESCc1ccc(C)c(NCc2cc(Br)c3c(c2)OCCO3)c1
InChIInChI=1S/C17H18BrNO2/c1-11-3-4-12(2)15(7-11)19-10-13-8-14(18)17-16(9-13)20-5-6-21-17/h3-4,7-9,19H,5-6,10H2,1-2H3
InChIKeyXGIQRCIQYIDYQJ-UHFFFAOYSA-N
XLogP4.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide
CID 78882950
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline
CID 43217463
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
CID 107631467
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
CID 62865767
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
CID 43326722
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline (CID 43143929) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline is Cc1ccc(C)c(NCc2cc(Br)c3c(c2)OCCO3)c1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline?
The InChIKey is XGIQRCIQYIDYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-3-4-12(2)15(7-11)19-10-13-8-14(18)17-16(9-13)20-5-6-21-17/h3-4,7-9,19H,5-6,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline has a molecular weight of 348.24 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline is sourced from PubChem (CID 43143929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).